TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 327.175 | Formula: C16H11BrN2O
H donors: 1 H acceptors: 2 LogP: 4.28 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccc(cc1)/C=C/C(=O)c1nc2c([nH]1)cccc2
InChi: 1S/C16H11BrN2O/c17-12-8-5-11(6-9-12)7-10-15(20)16-18-13-3-1-2-4-14(13)19-16/h1-10H,(H,18,19)/b10-7+
InChiKey: GHHOFZAKXXIPLB-JXMROGBWSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	glutathione reductase	0.0056	0.254	0.3284
Plasmodium vivax	glutathione reductase, putative	0.0056	0.254	1
Trichomonas vaginalis	mercuric reductase, putative	0.0019	0.0313	0.5
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0127	0.6906	0.8837
Loa Loa (eye worm)	TAR-binding protein	0.0074	0.3698	0.2228
Trypanosoma brucei	trypanothione reductase	0.0056	0.254	1
Mycobacterium tuberculosis	Probable reductase	0.0127	0.6906	0.8837
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0019	0.0313	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0056	0.254	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0019	0.0313	0.0405
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0019	0.0313	0.5
Mycobacterium tuberculosis	Probable dehydrogenase	0.0127	0.6906	0.8837
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0019	0.0313	0.5
Echinococcus granulosus	tar DNA binding protein	0.0074	0.3698	1
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3698	0.3494
Brugia malayi	MH2 domain containing protein	0.014	0.7736	1
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3698	0.3494
Mycobacterium tuberculosis	Probable oxidoreductase	0.0141	0.7773	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0141	0.7773	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0127	0.6906	0.8837
Toxoplasma gondii	thioredoxin reductase	0.0056	0.254	1
Brugia malayi	RNA binding protein	0.0074	0.3698	0.478
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0141	0.7773	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0056	0.254	0.2985
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0141	0.7773	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0056	0.254	0.658
Brugia malayi	Thioredoxin reductase	0.0056	0.254	0.3284
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0019	0.0313	0.5
Loa Loa (eye worm)	RNA binding protein	0.0074	0.3698	0.2228
Trypanosoma cruzi	trypanothione reductase, putative	0.0056	0.254	1
Treponema pallidum	NADH oxidase	0.0019	0.0313	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.014	0.7736	1
Brugia malayi	RNA recognition motif domain containing protein	0.0074	0.3698	0.478
Plasmodium falciparum	thioredoxin reductase	0.0056	0.254	1
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3698	0.3494
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3698	0.3494
Loa Loa (eye worm)	MH2 domain-containing protein	0.014	0.7736	1
Brugia malayi	TAR-binding protein	0.0074	0.3698	0.478
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0019	0.0313	0.5
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0019	0.0313	0.5
Plasmodium falciparum	glutathione reductase	0.0056	0.254	1
Trichomonas vaginalis	glutathione reductase, putative	0.0019	0.0313	0.5
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0127	0.6906	0.8837
Echinococcus multilocularis	tar DNA binding protein	0.0074	0.3698	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0127	0.6906	0.8837
Leishmania major	trypanothione reductase	0.0056	0.254	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0074	0.3698	0.2228
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0056	0.254	0.658
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3698	0.3494
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0019	0.0313	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 10.87 uM	Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay	ChEMBL.	27017265
IC50 (functional)	= 52.71 uM	Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay	ChEMBL.	27017265

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	27017265

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL2269123

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1838325